GENERAL INFO

Title: 000109319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.624544070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9511 0.4274 1.7021 1.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5084 -99.3704 -103.6148 0.3141 -7.2301 -3.2642

JOB |

Energies

Energy Value Units
SCF Done: -698.624617197 Eh
Zero-point correction 0.373815 Eh
Thermal correction to Energy 0.392929 Eh
Thermal correction to Enthalpy 0.393874 Eh
Thermal correction to Gibbs Free Energy 0.324481 Eh
Sum of electronic and zero-point Energies -698.250803 Eh
Sum of electronic and thermal Energies -698.231688 Eh
Sum of electronic and thermal Enthalpies -698.230744 Eh
Sum of electronic and thermal Free Energies -698.300136 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9758 0.3021 -1.7143 1.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9933 -99.6203 -104.0210 -0.4006 7.7405 1.3992

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